1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one

C11H7Cl3O2 — CID 65425945

IUPAC1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(Cl)c(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H7Cl3O2/c1-2-8(15)9-3-5-10(14)6(12)4-7(13)11(5)16-9/h3-4H,2H2,1H3
InChIKeyKLHKGYRCVGNBKE-UHFFFAOYSA-N
MW277.53 g/mol
LogP4.99
Rot. Bonds2

About 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one

1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one (PubChem CID 65425945) has the molecular formula C11H7Cl3O2 and a molecular weight of 277.53 g/mol. Its IUPAC name is 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one
PubChem CID65425945
Molecular FormulaC11H7Cl3O2
Molecular Weight277.53 g/mol
Exact Mass275.95
IUPAC Name1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(Cl)c(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H7Cl3O2/c1-2-8(15)9-3-5-10(14)6(12)4-7(13)11(5)16-9/h3-4H,2H2,1H3
InChIKeyKLHKGYRCVGNBKE-UHFFFAOYSA-N
XLogP4.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one?
The IUPAC name of 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one (CID 65425945) is 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one.
What is the SMILES notation for 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one?
The canonical SMILES for 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one is CCC(=O)c1cc2c(Cl)c(Cl)cc(Cl)c2o1.
What is the InChIKey of 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one?
The InChIKey is KLHKGYRCVGNBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3O2/c1-2-8(15)9-3-5-10(14)6(12)4-7(13)11(5)16-9/h3-4H,2H2,1H3.
What are the key properties of 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one?
1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one has a molecular weight of 277.53 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,7-trichloro-1-benzofuran-2-yl)propan-1-one is sourced from PubChem (CID 65425945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).